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Estuda da formação de vacância induzida em nanotubos de carbono
(Universidade Federal de Santa Maria, 2004-12-14)
In this work we have performed the study of the single vacancy and the induced vacancy in carbon nanotubes by first-principles calculations using the SIESTA code,
which solves the Kohn-Sham equations via the local density ...
Nanotubos de carbono interagindo com vitaminaS B3 e C: um estudo de primeiros princípios
(Universidade Federal de Santa Maria, 2008-03-18)
This work presents a theoretical study about the interaction between pristine or functionalized B3 and C vitamins with semiconducting carbon nanotubes (8,0) through first principles simulations. We evaluate the structural ...
Estudo computacional da difusão de água em nanotubos de carbono induzida por gradiente de pressão
(Universidade Federal de Santa Maria, 2013-02-08)
In this work we present a computational study of the properties of water transport
across membranes formed of carbon nanotubes (CNT) armchair with different diameters,
when subjected to pressure gradients 80-400 MPa. This ...
Estudo computacional da viscosidade da água confinada em nanotubos de carbono
(Universidade Federal de Santa Maria, 2015-02-27)
When confined in nanometer scale, water presents great variation in their dynamic
properties. Here, we carried out molecular dynamics simulations to determine
the ratio of the diffusion coefficient and viscosity variation ...
Nanotubos de carbono interagindo com selênio: uma simulação de primeiros princípios
(Universidade Federal de Santa Maria, 2009-01-15)
This work presents a theoretical study about the interaction between semiconducting carbon nanotubes (8,0) single-wall (SWNT), with selenium nanostructures by first principles calculations using the density functional ...